ChemSpider 2D Image | 5-(2-Thienyl)-1H-tetrazole | C5H4N4S

5-(2-Thienyl)-1H-tetrazole

  • Molecular FormulaC5H4N4S
  • Average mass152.177 Da
  • Monoisotopic mass152.015671 Da
  • ChemSpider ID205663

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2H-Tetrazole, 5-(2-thienyl)- [ACD/Index Name]
5-(2-Thienyl)-1H-tetrazol [German] [ACD/IUPAC Name]
5-(2-Thienyl)-1H-tetrazole [ACD/IUPAC Name]
5-(2-Thiényl)-1H-tétrazole [French] [ACD/IUPAC Name]
5-(2-thienyl)-2H-1,2,3,4-tetrazole
5-(thiophen-2-yl)-1H-tetrazole
5-thien-2-yl-2h-tetraazole
2-(2H-1,2,3,4-tetraazol-5-yl)thiophene
2-(2H-Tetrazol-5-yl)thiophene
2-(2H-Tetrazol-5-yl)thiophene|5-Thien-2-yl-2H-tetrazole
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03206942 [DBID]
CCRIS 4693 [DBID]
Maybridge1_008480 [DBID]
MFCD00208022 [DBID]
MLS000071718 [DBID]
NSC37373 [DBID]
SDCCGMLS-0022002.P002 [DBID]
SMR000012076 [DBID]
ZERO/005383 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14024]
    • Safety:

      #N/A SynQuest 7H70-1-43
      20/21/22 Novochemy [NC-14024]
      20/21/36/37/39 Novochemy [NC-14024]
      GHS07; GHS09 Novochemy [NC-14024]
      H332; H403 Novochemy [NC-14024]
      IRRITANT Matrix Scientific 101097
      P309+P311; P211; P242 Novochemy [NC-14024]
      R52/53 Novochemy [NC-14024]
      Warning Novochemy [NC-14024]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 357.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 178.3±16.0 °C
Index of Refraction: 1.665
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.34
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.09
Polar Surface Area: 83 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 80.2±3.0 dyne/cm
Molar Volume: 102.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000209 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3618
       log Kow used: 0.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4988e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.090E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -5.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8629  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2841
   Biowin6 (MITI Non-Linear Model):   0.1814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0279 Pa (0.000209 mm Hg)
  Log Koa (Koawin est  ): 5.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  2.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00387 
       Mackay model           :  0.00854 
       Octanol/air (Koa) model:  1.88E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7296 E-12 cm3/molecule-sec
      Half-Life =     0.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.832E+004  hours   (1180 days)
    Half-Life from Model Lake : 3.091E+005  hours   (1.288E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.455           15.3         1000       
   Water     40.6            360          1000       
   Soil      58.8            720          1000       
   Sediment  0.075           3.24e+003    0          
     Persistence Time: 498 hr




                    

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